5-bromo-2-pyrazin-2-ylpentanenitrile

C9H10BrN3 — CID 57198860

IUPAC5-bromo-2-pyrazin-2-ylpentanenitrile
SMILESN#CC(CCCBr)c1cnccn1
InChIInChI=1S/C9H10BrN3/c10-3-1-2-8(6-11)9-7-12-4-5-13-9/h4-5,7-8H,1-3H2
InChIKeyIYCMNVXZUZVCQF-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.26
Rot. Bonds4

About 5-bromo-2-pyrazin-2-ylpentanenitrile

5-bromo-2-pyrazin-2-ylpentanenitrile (PubChem CID 57198860) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 5-bromo-2-pyrazin-2-ylpentanenitrile.

Molecular Properties

Compound Name5-bromo-2-pyrazin-2-ylpentanenitrile
PubChem CID57198860
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name5-bromo-2-pyrazin-2-ylpentanenitrile
SMILESN#CC(CCCBr)c1cnccn1
InChIInChI=1S/C9H10BrN3/c10-3-1-2-8(6-11)9-7-12-4-5-13-9/h4-5,7-8H,1-3H2
InChIKeyIYCMNVXZUZVCQF-UHFFFAOYSA-N
XLogP2.26
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyrazin-2-ylpentanenitrile?
The IUPAC name of 5-bromo-2-pyrazin-2-ylpentanenitrile (CID 57198860) is 5-bromo-2-pyrazin-2-ylpentanenitrile.
What is the SMILES notation for 5-bromo-2-pyrazin-2-ylpentanenitrile?
The canonical SMILES for 5-bromo-2-pyrazin-2-ylpentanenitrile is N#CC(CCCBr)c1cnccn1.
What is the InChIKey of 5-bromo-2-pyrazin-2-ylpentanenitrile?
The InChIKey is IYCMNVXZUZVCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c10-3-1-2-8(6-11)9-7-12-4-5-13-9/h4-5,7-8H,1-3H2.
What are the key properties of 5-bromo-2-pyrazin-2-ylpentanenitrile?
5-bromo-2-pyrazin-2-ylpentanenitrile has a molecular weight of 240.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyrazin-2-ylpentanenitrile is sourced from PubChem (CID 57198860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).